tert-butyl (2S,3R)-3-chloro-2-hydroxybutanoate

C8H15ClO3 — CID 166438957

IUPACtert-butyl (2S,3R)-3-chloro-2-hydroxybutanoate
SMILESC[C@@H](Cl)[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C8H15ClO3/c1-5(9)6(10)7(11)12-8(2,3)4/h5-6,10H,1-4H3/t5-,6-/m1/s1
InChIKeyISTQBHPEBJKHFK-PHDIDXHHSA-N
MW194.66 g/mol
LogP1.32
Rot. Bonds2

About tert-butyl (2S,3R)-3-chloro-2-hydroxybutanoate

tert-butyl (2S,3R)-3-chloro-2-hydroxybutanoate (PubChem CID 166438957) has the molecular formula C8H15ClO3 and a molecular weight of 194.66 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-chloro-2-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-chloro-2-hydroxybutanoate
PubChem CID166438957
Molecular FormulaC8H15ClO3
Molecular Weight194.66 g/mol
Exact Mass194.07
IUPAC Nametert-butyl (2S,3R)-3-chloro-2-hydroxybutanoate
SMILESC[C@@H](Cl)[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C8H15ClO3/c1-5(9)6(10)7(11)12-8(2,3)4/h5-6,10H,1-4H3/t5-,6-/m1/s1
InChIKeyISTQBHPEBJKHFK-PHDIDXHHSA-N
XLogP1.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-Chloroethyl 4-fluoro-2-hydroxybutanoate
CID 45065
2-(2-Chloroethoxy)-2-methylpropanoic acid
CID 83226032
3-Chloro-2-hydroxypropyl pivaloate
CID 13130149
Ethyl 3-chloro-2-hydroxypropanoate
CID 12870054
2-[(1-Chloropropan-2-yl)oxy]propanoic acid
CID 54360292
ethyl (2R)-3-chloro-2-hydroxypropanoate
CID 71354303
Ethyl (+) (R)-4-chloro-hydroxybutyrate
CID 10909935
ethyl (2S)-4-chloro-2-hydroxybutanoate
CID 11095004
[(2S)-3-chloro-2-hydroxypropyl] butanoate
CID 11694005
Propyl 3-chloro-2-hydroxypropanoate
CID 12870053
3-Chloro-2-hydroxypropyl butanoate
CID 13130148
2-(2-Chloroethoxy)butanoic acid
CID 17800561

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-chloro-2-hydroxybutanoate?
The IUPAC name of tert-butyl (2S,3R)-3-chloro-2-hydroxybutanoate (CID 166438957) is tert-butyl (2S,3R)-3-chloro-2-hydroxybutanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-chloro-2-hydroxybutanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-chloro-2-hydroxybutanoate is C[C@@H](Cl)[C@@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-chloro-2-hydroxybutanoate?
The InChIKey is ISTQBHPEBJKHFK-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H15ClO3/c1-5(9)6(10)7(11)12-8(2,3)4/h5-6,10H,1-4H3/t5-,6-/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-chloro-2-hydroxybutanoate?
tert-butyl (2S,3R)-3-chloro-2-hydroxybutanoate has a molecular weight of 194.66 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-chloro-2-hydroxybutanoate is sourced from PubChem (CID 166438957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).